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	hartrees
Energy at 0K	-363.763546
Energy at 298.15K	-363.771948
HF Energy	-363.763546
Nuclear repulsion energy	396.695117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3550	60.39
2	A'	3302	3175	5.82
3	A'	3275	3148	1.72
4	A'	3228	3103	30.77
5	A'	3210	3086	43.03
6	A'	3196	3073	5.53
7	A'	3187	3064	0.66
8	A'	1669	1604	1.95
9	A'	1628	1565	1.10
10	A'	1553	1493	7.06
11	A'	1521	1462	1.90
12	A'	1487	1430	33.40
13	A'	1446	1390	7.21
14	A'	1392	1338	41.95
15	A'	1385	1332	10.52
16	A'	1307	1257	6.43
17	A'	1281	1232	12.35
18	A'	1238	1191	3.52
19	A'	1197	1151	1.00
20	A'	1154	1110	1.14
21	A'	1119	1076	29.15
22	A'	1088	1046	16.61
23	A'	1033	993	8.30
24	A'	914	878	7.38
25	A'	888	854	0.85
26	A'	770	740	2.24
27	A'	620	596	1.36
28	A'	551	530	0.06
29	A'	401	386	4.58
30	A"	1018	978	0.06
31	A"	978	941	6.15
32	A"	910	875	4.54
33	A"	891	856	1.22
34	A"	809	778	69.55
35	A"	781	751	120.27
36	A"	762	733	11.10
37	A"	621	597	12.30
38	A"	593	570	1.53
39	A"	531	511	93.95
40	A"	437	420	13.93
41	A"	253	243	0.53
42	A"	220	211	11.20

Atom	x (Å)	y (Å)
N1	-1.111	1.571
C2	-2.278	0.798
C3	-1.939	-0.544
C4	0.432	-1.693
C5	1.804	-1.405
C6	2.272	-0.061
C7	1.377	1.020
C8	0.000	0.723
C9	-0.494	-0.622
H10	-1.078	2.580
H11	-3.253	1.264
H12	-2.632	-1.373
H13	0.085	-2.724
H14	2.528	-2.216
H15	3.342	0.130
H16	1.740	2.045

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3998	2.2715	3.6106	4.1653	3.7554	2.5482	1.3972	2.2783	1.0098	2.1645	3.3140	4.4580	5.2519	4.6804	2.8902
C2	1.3998		1.3846	3.6818	4.6386	4.6301	3.6620	2.2794	2.2809	2.1486	1.0806	2.2002	4.2413	5.6732	5.6600	4.2073
C3	2.2715	1.3846		2.6354	3.8407	4.2384	3.6665	2.3167	1.4478	3.2409	2.2351	1.0806	2.9745	4.7698	5.3243	4.4991
C4	3.6106	3.6818	2.6354		1.4015	2.4591	2.8728	2.4551	1.4159	4.5323	4.7254	3.0814	1.0875	2.1597	3.4339	3.9605
C5	4.1653	4.6386	3.8407	1.4015		1.4229	2.4618	2.7898	2.4270	4.9174	5.7181	4.4363	2.1668	1.0875	2.1731	3.4504
C6	3.7554	4.6301	4.2384	2.4591	1.4229		1.4028	2.4031	2.8215	4.2651	5.6816	5.0764	3.4457	2.1705	1.0876	2.1720
C7	2.5482	3.6620	3.6665	2.8728	2.4618	1.4028		1.4086	2.4890	2.9086	4.6369	4.6692	3.9603	3.4345	2.1572	1.0877
C8	1.3972	2.2794	2.3167	2.4551	2.7898	2.4031	1.4086		1.4333	2.1467	3.2980	3.3653	3.4483	3.8771	3.3945	2.1852
C9	2.2783	2.2809	1.4478	1.4159	2.4270	2.8215	2.4890	1.4333		3.2551	3.3427	2.2668	2.1797	3.4161	3.9088	3.4790
H10	1.0098	2.1486	3.2409	4.5323	4.9174	4.2651	2.9086	2.1467	3.2551		2.5432	4.2480	5.4298	6.0003	5.0534	2.8680
H11	2.1645	1.0806	2.2351	4.7254	5.7181	5.6816	4.6369	3.2980	3.3427	2.5432		2.7090	5.2004	6.7478	6.6924	5.0544
H12	3.3140	2.2002	1.0806	3.0814	4.4363	5.0764	4.6692	3.3653	2.2668	4.2480	2.7090		3.0343	5.2286	6.1608	5.5501
H13	4.4580	4.2413	2.9745	1.0875	2.1668	3.4457	3.9603	3.4483	2.1797	5.4298	5.2004	3.0343		2.4952	4.3307	5.0480
H14	5.2519	5.6732	4.7698	2.1597	1.0875	2.1705	3.4345	3.8771	3.4161	6.0003	6.7478	5.2286	2.4952		2.4836	4.3335
H15	4.6804	5.6600	5.3243	3.4339	2.1731	1.0876	2.1572	3.3945	3.9088	5.0534	6.6924	6.1608	4.3307	2.4836		2.4968
H16	2.8902	4.2073	4.4991	3.9605	3.4504	2.1720	1.0877	2.1852	3.4790	2.8680	5.0544	5.5501	5.0480	4.3335	2.4968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.327	N1	C2	H11	120.992
N1	C8	C7	130.517	N1	C8	C9	107.197
C2	N1	C8	109.163	C2	N1	H10	125.390
C2	C3	C9	107.261	C2	C3	H12	125.931
C3	C2	H11	129.681	C3	C9	C4	133.931
C3	C9	C8	107.053	C4	C5	C6	121.072
C4	C5	H14	119.858	C4	C9	C8	119.017
C5	C4	C9	118.959	C5	C4	H13	120.523
C5	C6	C7	121.196	C5	C6	H15	119.301
C6	C5	H14	119.069	C6	C7	C8	117.470
C6	C7	H16	120.886	C7	C6	H15	119.503
C7	C8	C9	122.286	C8	N1	H10	125.447
C8	C7	H16	121.645	C9	C3	H12	126.808
C9	C4	H13	120.519

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.407
2	C	-0.219
3	C	-0.382
4	C	-0.382
5	C	-0.230
6	C	-0.198
7	C	-0.328
8	C	0.188
9	C	0.286
10	H	0.302
11	H	0.248
12	H	0.250
13	H	0.229
14	H	0.212
15	H	0.213
16	H	0.218

	x	y	z	Total
	-0.792	1.972	0.000	2.125
CHELPG
AIM
ESP

	x	y	z
x	17.876	-1.545	0.000
y	-1.545	14.399	0.000
z	0.000	0.000	5.374

<r²>	286.731
(<r²>)^1/2	16.933

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₈H₇N (Indole)